vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 19:50:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.308- 44 1.68 5 2.36 9 2.36 26 2.36 7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.342 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.75 80 1.87 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.102 0.543 0.825- 48 1.65 36 2.35 16 2.35 20 2.40 18 0.851 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.357 0.542 0.433- 43 1.64 27 2.35 6 2.36 38 2.39 27 0.608 0.539 0.309- 52 1.68 26 2.35 30 2.36 5 2.36 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.460 0.195- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.350 0.465 0.562- 40 2.38 23 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.692- 38 2.38 35 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73 43 0.367 0.596 0.516- 26 1.64 11 1.66 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.68 48 0.137 0.603 0.772- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.534- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.063 0.622 0.714- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.942 0.622 0.521- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.435 0.753 0.658- 79 0.97 74 0.448 0.688 0.646- 42 1.73 11 1.75 75 0.792 0.679 0.717- 42 1.60 76 0.296 0.680 0.379- 11 1.61 77 0.548 0.680 0.879- 42 1.59 78 0.138 0.667 0.569- 11 1.67 79 0.433 0.791 0.662- 73 0.97 80 0.564 0.689 0.491- 11 1.87 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849105590 0.307547010 0.062985090 0.849759810 0.385203580 0.444628700 0.099111610 0.307356740 0.192761730 0.099303760 0.383489710 0.317754490 0.857326470 0.541256750 0.437225440 0.104313280 0.538168890 0.307845900 0.850195850 0.458800970 0.065786680 0.845380870 0.229671060 0.442131080 0.100305940 0.458875280 0.193643470 0.095235670 0.228922880 0.313908810 0.341814140 0.660880420 0.517366340 0.849437970 0.307934980 0.564932550 0.849755770 0.384135220 0.939085890 0.099436140 0.308963980 0.694093620 0.100191130 0.387491340 0.812505030 0.850160780 0.537422920 0.949178780 0.102144790 0.542568610 0.825440850 0.851032920 0.463996870 0.562198750 0.845394500 0.228927030 0.942586330 0.100216860 0.466606200 0.692457320 0.095593290 0.229988060 0.814980790 0.349046170 0.307568860 0.062949730 0.349228660 0.386030870 0.444632370 0.599017210 0.307661140 0.192709220 0.599737920 0.383758860 0.318214630 0.356726280 0.541508880 0.432776600 0.607901140 0.539124710 0.308867260 0.351735190 0.458509860 0.067794980 0.345293900 0.229600530 0.441926830 0.602251130 0.459539670 0.195101190 0.595386950 0.229232230 0.313991930 0.348925280 0.308203410 0.564425510 0.350067520 0.384273870 0.939731850 0.598968510 0.308293620 0.693553280 0.599571970 0.386295530 0.812441600 0.349872420 0.536535580 0.951993880 0.598162730 0.539508640 0.824452040 0.350061960 0.465217010 0.562237890 0.345564600 0.228909450 0.942714080 0.600308470 0.464577620 0.691602660 0.595390640 0.229605390 0.814744440 0.597864810 0.659718810 0.744877770 0.366800680 0.595716560 0.515557190 0.111612450 0.589661660 0.210322650 0.334544810 0.178169560 0.540697060 0.084202900 0.177185540 0.216028360 0.364460560 0.588818350 0.046827550 0.137283700 0.602515340 0.772332120 0.334329350 0.177337030 0.041007560 0.084510490 0.179284330 0.714222330 0.862543080 0.592124500 0.533656710 0.614831720 0.590926800 0.212237540 0.834270660 0.178293570 0.541002640 0.584529760 0.177569350 0.215913370 0.861179700 0.589781760 0.044286630 0.597727390 0.595288370 0.745200020 0.834441170 0.177353230 0.040865950 0.584437460 0.178714950 0.714551780 0.011783480 0.593381540 0.150076310 0.933423990 0.175129430 0.601280840 0.183130870 0.173728400 0.155794650 0.263649920 0.593901700 0.105645680 0.063457800 0.621845210 0.714263270 0.933364170 0.173852330 0.101091580 0.183958890 0.175657600 0.654317370 0.941848770 0.622020320 0.520691900 0.513752660 0.594240330 0.152627490 0.433632710 0.174741740 0.600915750 0.683469280 0.174081160 0.155698220 0.761899620 0.594279300 0.104828590 0.433282790 0.173931950 0.101234960 0.683714030 0.175336450 0.654417790 0.435242770 0.753114690 0.657553630 0.447946790 0.687988260 0.646107800 0.792189930 0.679000610 0.717352650 0.296408510 0.679625060 0.379149800 0.547517670 0.680278990 0.879097150 0.137996960 0.667359680 0.568995550 0.432561810 0.791278150 0.662405020 0.563802820 0.689037500 0.490758500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84910559 0.30754701 0.06298509 0.84975981 0.38520358 0.44462870 0.09911161 0.30735674 0.19276173 0.09930376 0.38348971 0.31775449 0.85732647 0.54125675 0.43722544 0.10431328 0.53816889 0.30784590 0.85019585 0.45880097 0.06578668 0.84538087 0.22967106 0.44213108 0.10030594 0.45887528 0.19364347 0.09523567 0.22892288 0.31390881 0.34181414 0.66088042 0.51736634 0.84943797 0.30793498 0.56493255 0.84975577 0.38413522 0.93908589 0.09943614 0.30896398 0.69409362 0.10019113 0.38749134 0.81250503 0.85016078 0.53742292 0.94917878 0.10214479 0.54256861 0.82544085 0.85103292 0.46399687 0.56219875 0.84539450 0.22892703 0.94258633 0.10021686 0.46660620 0.69245732 0.09559329 0.22998806 0.81498079 0.34904617 0.30756886 0.06294973 0.34922866 0.38603087 0.44463237 0.59901721 0.30766114 0.19270922 0.59973792 0.38375886 0.31821463 0.35672628 0.54150888 0.43277660 0.60790114 0.53912471 0.30886726 0.35173519 0.45850986 0.06779498 0.34529390 0.22960053 0.44192683 0.60225113 0.45953967 0.19510119 0.59538695 0.22923223 0.31399193 0.34892528 0.30820341 0.56442551 0.35006752 0.38427387 0.93973185 0.59896851 0.30829362 0.69355328 0.59957197 0.38629553 0.81244160 0.34987242 0.53653558 0.95199388 0.59816273 0.53950864 0.82445204 0.35006196 0.46521701 0.56223789 0.34556460 0.22890945 0.94271408 0.60030847 0.46457762 0.69160266 0.59539064 0.22960539 0.81474444 0.59786481 0.65971881 0.74487777 0.36680068 0.59571656 0.51555719 0.11161245 0.58966166 0.21032265 0.33454481 0.17816956 0.54069706 0.08420290 0.17718554 0.21602836 0.36446056 0.58881835 0.04682755 0.13728370 0.60251534 0.77233212 0.33432935 0.17733703 0.04100756 0.08451049 0.17928433 0.71422233 0.86254308 0.59212450 0.53365671 0.61483172 0.59092680 0.21223754 0.83427066 0.17829357 0.54100264 0.58452976 0.17756935 0.21591337 0.86117970 0.58978176 0.04428663 0.59772739 0.59528837 0.74520002 0.83444117 0.17735323 0.04086595 0.58443746 0.17871495 0.71455178 0.01178348 0.59338154 0.15007631 0.93342399 0.17512943 0.60128084 0.18313087 0.17372840 0.15579465 0.26364992 0.59390170 0.10564568 0.06345780 0.62184521 0.71426327 0.93336417 0.17385233 0.10109158 0.18395889 0.17565760 0.65431737 0.94184877 0.62202032 0.52069190 0.51375266 0.59424033 0.15262749 0.43363271 0.17474174 0.60091575 0.68346928 0.17408116 0.15569822 0.76189962 0.59427930 0.10482859 0.43328279 0.17393195 0.10123496 0.68371403 0.17533645 0.65441779 0.43524277 0.75311469 0.65755363 0.44794679 0.68798826 0.64610780 0.79218993 0.67900061 0.71735265 0.29640851 0.67962506 0.37914980 0.54751767 0.68027899 0.87909715 0.13799696 0.66735968 0.56899555 0.43256181 0.79127815 0.66240502 0.56380282 0.68903750 0.49075850 position of ions in cartesian coordinates (Angst): 6.50678105 7.78899708 0.68258580 6.51179440 9.75574291 4.81855683 0.75950218 7.78417827 2.08900899 0.76097464 9.71233709 3.44358802 6.56977847 13.70797670 4.73832577 0.79936310 13.62977294 3.33620606 6.51513582 11.61968513 0.71294736 6.47823814 5.81669520 4.79148947 0.76865445 11.62156712 2.09856463 0.72980046 5.79774664 3.40191139 2.61935594 16.73758969 5.60683354 6.50932811 7.79882289 6.12232093 6.51176344 9.72868541 10.17711795 0.76198908 7.82488355 7.52207302 0.76777465 9.81368318 8.80532826 6.51486707 13.61088036 10.28649723 0.78274574 13.74120113 8.94551711 6.52155037 11.75127753 6.09269403 6.47834259 5.79785175 10.21505313 0.76797182 11.81736194 7.50434002 0.73254094 5.82472361 8.83215872 2.67477571 7.78955046 0.68220259 2.67617414 9.77669502 4.81859660 4.59032878 7.79188756 2.08843992 4.59585165 9.71915364 3.44857468 2.73362916 13.71436220 4.69011254 4.65840723 13.65398023 3.34727480 2.69538193 11.61231242 0.73471182 2.64602169 5.81490894 4.78927596 4.61511063 11.63839359 2.11436232 4.56250974 5.80558130 3.40281218 2.67384931 7.80562120 6.11682600 2.68260241 9.73219689 10.18411839 4.58995559 7.80790588 7.51621722 4.59457996 9.78339785 8.80464085 2.68110734 13.58840741 10.31700520 4.58378082 13.66370372 8.93480112 2.68255981 11.78217904 6.09311820 2.64809609 5.79740651 10.21643759 4.60022384 11.76598572 7.49507784 4.56253801 5.81503203 8.82959733 4.58149783 16.70817053 8.07243406 2.81083029 15.08723674 5.58722731 0.85529737 14.93388913 2.27932124 2.56365033 4.51235791 5.85967462 0.64525524 4.48743642 2.34115550 2.79289772 14.91253130 0.50748233 1.05201872 15.25942400 8.36996399 2.56199924 4.49127309 0.44440959 0.64761234 4.54059080 7.74021309 6.60975388 14.99626351 5.78337652 4.71151695 14.96593032 2.30007340 6.39309949 4.51549861 5.86298627 4.47931000 4.49715687 2.33990933 6.59930616 14.93693081 0.47994572 4.58044476 15.07639232 8.07592637 6.39440613 4.49168337 0.44287493 4.47860270 4.52617057 7.74378342 0.09029799 15.02809956 1.62641599 7.15292138 4.43536297 6.51623680 1.40335017 4.39988020 1.68838713 2.02037570 15.04127323 1.14490970 0.48628347 15.74897616 7.74065677 7.15246297 4.40301888 1.09555574 1.40969537 4.44873951 7.09100746 7.21748131 15.75341103 5.64287350 3.93693801 15.04984945 1.65406379 3.32297082 4.42554426 6.51228022 5.23749344 4.40881427 1.68734209 5.83851298 15.05083641 1.13605469 3.32028935 4.40503535 1.09710958 5.23936898 4.44060600 7.09209574 3.33530887 19.07353326 7.12607965 3.43266105 17.42412827 7.00203822 6.07063065 17.19650525 7.77413718 2.27140805 17.21232019 4.10894496 4.19568266 17.22888176 9.52700438 1.05748450 16.90168473 6.16635271 3.31476441 20.04006868 7.17865543 4.32047739 17.45070153 5.31847746 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2354 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101605E+04 (-0.1160250E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -37755.88374549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09524993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01594671 eigenvalues EBANDS = -531.46771064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.60519798 eV energy without entropy = 2101.58925127 energy(sigma->0) = 2101.59988241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239383E+04 (-0.2146715E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -37755.88374549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09524993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02125257 eigenvalues EBANDS = -2770.85627263 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.77805815 eV energy without entropy = -137.79931072 energy(sigma->0) = -137.78514234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3264299E+03 (-0.3214731E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -37755.88374549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09524993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03067348 eigenvalues EBANDS = -3097.23421495 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.20792653 eV energy without entropy = -464.17725304 energy(sigma->0) = -464.19770203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1290496E+02 (-0.1285459E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -37755.88374549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09524993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03053433 eigenvalues EBANDS = -3110.13931489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.11288731 eV energy without entropy = -477.08235298 energy(sigma->0) = -477.10270920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5035506E+00 (-0.5032990E+00) number of electron 325.9999844 magnetization augmentation part 12.2291963 magnetization Broyden mixing: rms(total) = 0.42814E+01 rms(broyden)= 0.42780E+01 rms(prec ) = 0.44771E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -37755.88374549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.09524993 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03057297 eigenvalues EBANDS = -3110.64282690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.61643796 eV energy without entropy = -477.58586499 energy(sigma->0) = -477.60624697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2892800E+02 (-0.1481385E+02) number of electron 325.9999831 magnetization augmentation part 9.3619863 magnetization Broyden mixing: rms(total) = 0.27120E+01 rms(broyden)= 0.27097E+01 rms(prec ) = 0.27682E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38164.47332864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55672529 PAW double counting = 19883.17134199 -19214.27990565 entropy T*S EENTRO = 0.02817553 eigenvalues EBANDS = -2693.33142738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.68844008 eV energy without entropy = -448.71661561 energy(sigma->0) = -448.69783192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2815056E+01 (-0.2632610E+01) number of electron 325.9999839 magnetization augmentation part 8.8413122 magnetization Broyden mixing: rms(total) = 0.12702E+01 rms(broyden)= 0.12699E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 1.0971 1.0971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38206.68520426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30641011 PAW double counting = 26749.55350621 -26080.52018567 entropy T*S EENTRO = -0.01957631 eigenvalues EBANDS = -2652.14831343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87338456 eV energy without entropy = -445.85380825 energy(sigma->0) = -445.86685913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3173681E+00 (-0.1022291E+01) number of electron 325.9999868 magnetization augmentation part 9.4725221 magnetization Broyden mixing: rms(total) = 0.97663E+00 rms(broyden)= 0.97260E+00 rms(prec ) = 0.10886E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 1.5840 0.7749 0.7749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38211.50623016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.80119369 PAW double counting = 30668.14404536 -29998.31390688 entropy T*S EENTRO = -0.01951427 eigenvalues EBANDS = -2649.93631919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.19075266 eV energy without entropy = -446.17123839 energy(sigma->0) = -446.18424790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.3970729E+00 (-0.6977163E+00) number of electron 325.9999832 magnetization augmentation part 9.0874957 magnetization Broyden mixing: rms(total) = 0.65971E+00 rms(broyden)= 0.65407E+00 rms(prec ) = 0.71622E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 2.1387 0.8855 0.8855 0.4166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38240.73573994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80026661 PAW double counting = 32570.47611987 -31901.12744401 entropy T*S EENTRO = 0.00356509 eigenvalues EBANDS = -2623.64457198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.58782556 eV energy without entropy = -446.59139064 energy(sigma->0) = -446.58901392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.4322748E+00 (-0.1427985E+00) number of electron 325.9999830 magnetization augmentation part 9.0075151 magnetization Broyden mixing: rms(total) = 0.55956E+00 rms(broyden)= 0.55908E+00 rms(prec ) = 0.62039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 2.2618 0.9826 0.9826 0.5300 0.5300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38267.02766021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12728280 PAW double counting = 34458.65303671 -33789.45125560 entropy T*S EENTRO = 0.00333123 eigenvalues EBANDS = -2599.10026446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.15555076 eV energy without entropy = -446.15888198 energy(sigma->0) = -446.15666116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) : 0.4569765E+00 (-0.4008622E-01) number of electron 325.9999833 magnetization augmentation part 9.0510524 magnetization Broyden mixing: rms(total) = 0.43139E+00 rms(broyden)= 0.43131E+00 rms(prec ) = 0.49131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 2.3645 1.1310 1.1310 0.6675 0.6675 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38268.51054704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28658983 PAW double counting = 34597.46435324 -33928.02176800 entropy T*S EENTRO = 0.01434379 eigenvalues EBANDS = -2597.57152487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69857426 eV energy without entropy = -445.71291805 energy(sigma->0) = -445.70335552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3619057E+00 (-0.1496813E+00) number of electron 325.9999844 magnetization augmentation part 9.2035226 magnetization Broyden mixing: rms(total) = 0.82089E-01 rms(broyden)= 0.76035E-01 rms(prec ) = 0.81642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0694 2.5130 1.1485 1.1485 0.8535 0.6748 0.6748 0.4724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38270.61668516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32647352 PAW double counting = 34534.16327925 -33864.53342851 entropy T*S EENTRO = -0.03866574 eigenvalues EBANDS = -2595.27762070 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33666855 eV energy without entropy = -445.29800281 energy(sigma->0) = -445.32377997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2777367E-01 (-0.1445628E-01) number of electron 325.9999841 magnetization augmentation part 9.1920885 magnetization Broyden mixing: rms(total) = 0.68745E-01 rms(broyden)= 0.68707E-01 rms(prec ) = 0.75511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 2.5207 1.1358 1.1358 0.8707 0.6737 0.6737 0.4890 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38273.88043633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61752785 PAW double counting = 34660.15239329 -33990.54700151 entropy T*S EENTRO = -0.02481402 eigenvalues EBANDS = -2592.32209029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36444222 eV energy without entropy = -445.33962820 energy(sigma->0) = -445.35617088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.9399388E-03 (-0.1076368E-02) number of electron 325.9999843 magnetization augmentation part 9.1982100 magnetization Broyden mixing: rms(total) = 0.52398E-01 rms(broyden)= 0.52210E-01 rms(prec ) = 0.54827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0538 2.5092 1.5692 0.9886 0.9886 0.8498 0.8498 0.6404 0.6404 0.4479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38274.46238774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64430875 PAW double counting = 34667.88566810 -33998.27793961 entropy T*S EENTRO = -0.03539598 eigenvalues EBANDS = -2591.75773458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36350228 eV energy without entropy = -445.32810630 energy(sigma->0) = -445.35170362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.7690213E-02 (-0.1233756E-02) number of electron 325.9999840 magnetization augmentation part 9.1651246 magnetization Broyden mixing: rms(total) = 0.76056E-01 rms(broyden)= 0.75775E-01 rms(prec ) = 0.87988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 2.6457 2.6226 1.1377 0.9354 0.9354 0.8383 0.8383 0.6388 0.6388 0.4336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38275.90453332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75632886 PAW double counting = 34657.93949939 -33988.33710365 entropy T*S EENTRO = -0.01988722 eigenvalues EBANDS = -2590.44547534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37119249 eV energy without entropy = -445.35130527 energy(sigma->0) = -445.36456342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.3102935E-02 (-0.7097077E-03) number of electron 325.9999843 magnetization augmentation part 9.1950722 magnetization Broyden mixing: rms(total) = 0.19177E-01 rms(broyden)= 0.17710E-01 rms(prec ) = 0.20449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 2.6949 2.3502 1.0438 1.0438 0.9513 0.9513 0.7722 0.7722 0.5977 0.5977 0.4345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.07991369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79823390 PAW double counting = 34605.94514864 -33936.30974609 entropy T*S EENTRO = -0.03810586 eigenvalues EBANDS = -2589.32368526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36808956 eV energy without entropy = -445.32998370 energy(sigma->0) = -445.35538761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1179414E-02 (-0.2058072E-03) number of electron 325.9999843 magnetization augmentation part 9.1947340 magnetization Broyden mixing: rms(total) = 0.82197E-02 rms(broyden)= 0.82148E-02 rms(prec ) = 0.10344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0749 2.7605 2.4014 0.9853 0.9853 1.0476 1.0476 0.7314 0.7314 0.6016 0.6016 0.4322 0.5726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.33077500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81669144 PAW double counting = 34623.76775295 -33954.14016985 entropy T*S EENTRO = -0.03548052 eigenvalues EBANDS = -2589.08726678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36926897 eV energy without entropy = -445.33378845 energy(sigma->0) = -445.35744213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1355459E-02 (-0.4797234E-04) number of electron 325.9999843 magnetization augmentation part 9.1941341 magnetization Broyden mixing: rms(total) = 0.96301E-02 rms(broyden)= 0.96142E-02 rms(prec ) = 0.11861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1662 2.9833 2.3650 1.6532 1.2016 1.0451 1.0451 0.8068 0.8068 0.7808 0.7808 0.6294 0.6294 0.4335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.78608331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84092914 PAW double counting = 34628.11738635 -33958.49676142 entropy T*S EENTRO = -0.03662888 eigenvalues EBANDS = -2588.64944509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37062443 eV energy without entropy = -445.33399555 energy(sigma->0) = -445.35841480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2882108E-02 (-0.5514021E-04) number of electron 325.9999842 magnetization augmentation part 9.1873905 magnetization Broyden mixing: rms(total) = 0.96482E-02 rms(broyden)= 0.95263E-02 rms(prec ) = 0.11042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 3.0303 2.8913 2.1158 1.0801 1.0801 1.0988 1.0988 0.7924 0.7924 0.6362 0.6362 0.7627 0.7627 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38278.25320088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87394858 PAW double counting = 34639.88869547 -33970.28140222 entropy T*S EENTRO = -0.03273537 eigenvalues EBANDS = -2588.20879091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37350654 eV energy without entropy = -445.34077117 energy(sigma->0) = -445.36259475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1555783E-02 (-0.3486336E-04) number of electron 325.9999843 magnetization augmentation part 9.1918754 magnetization Broyden mixing: rms(total) = 0.56356E-02 rms(broyden)= 0.55426E-02 rms(prec ) = 0.65304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 3.4540 2.7187 2.2612 1.2613 1.0906 1.0906 0.7948 0.7948 0.9713 0.7959 0.7959 0.6352 0.6352 0.4332 0.5660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38278.14864048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86503368 PAW double counting = 34635.35607544 -33965.75006333 entropy T*S EENTRO = -0.03580903 eigenvalues EBANDS = -2588.30163739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37506232 eV energy without entropy = -445.33925329 energy(sigma->0) = -445.36312598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6567169E-03 (-0.1191846E-04) number of electron 325.9999842 magnetization augmentation part 9.1913604 magnetization Broyden mixing: rms(total) = 0.23034E-02 rms(broyden)= 0.22837E-02 rms(prec ) = 0.26323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 4.1348 2.6082 2.5823 1.3164 1.3164 1.0447 1.0447 0.7974 0.7974 0.9635 0.9635 0.6329 0.6329 0.4332 0.7112 0.7112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38278.04552557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86609243 PAW double counting = 34637.57032079 -33967.96434122 entropy T*S EENTRO = -0.03470254 eigenvalues EBANDS = -2588.40754171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37571904 eV energy without entropy = -445.34101650 energy(sigma->0) = -445.36415153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.5819100E-03 (-0.7892650E-05) number of electron 325.9999842 magnetization augmentation part 9.1896539 magnetization Broyden mixing: rms(total) = 0.48735E-02 rms(broyden)= 0.48505E-02 rms(prec ) = 0.53746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 4.8709 2.5950 2.5950 1.5718 1.5718 1.0746 1.0746 0.7937 0.7937 0.9406 0.8312 0.8312 0.4332 0.6346 0.6346 0.7294 0.7294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.99277972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87082463 PAW double counting = 34642.39785167 -33972.79262883 entropy T*S EENTRO = -0.03376139 eigenvalues EBANDS = -2588.46578610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37630095 eV energy without entropy = -445.34253956 energy(sigma->0) = -445.36504715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.2682379E-03 (-0.5631063E-05) number of electron 325.9999843 magnetization augmentation part 9.1926343 magnetization Broyden mixing: rms(total) = 0.45192E-02 rms(broyden)= 0.44635E-02 rms(prec ) = 0.52151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4213 6.1450 2.9226 2.5486 1.9625 1.2374 1.2374 0.7951 0.7951 0.9564 0.9564 1.0203 0.9601 0.9601 0.4332 0.6348 0.6348 0.6916 0.6916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.79468365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86285663 PAW double counting = 34638.66083476 -33969.05130328 entropy T*S EENTRO = -0.03561767 eigenvalues EBANDS = -2588.65863477 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37656919 eV energy without entropy = -445.34095152 energy(sigma->0) = -445.36469663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.1025176E-03 (-0.2991765E-05) number of electron 325.9999842 magnetization augmentation part 9.1913263 magnetization Broyden mixing: rms(total) = 0.10255E-02 rms(broyden)= 0.97255E-03 rms(prec ) = 0.10148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 6.8007 3.0461 2.6790 2.3165 1.2829 1.2829 1.2414 1.0600 1.0600 0.7931 0.7931 0.9627 0.8539 0.8539 0.4332 0.6343 0.6343 0.6698 0.6698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.65475244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85951042 PAW double counting = 34636.58744140 -33966.97676297 entropy T*S EENTRO = -0.03452831 eigenvalues EBANDS = -2588.79755859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37667171 eV energy without entropy = -445.34214339 energy(sigma->0) = -445.36516227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.5998821E-04 (-0.1413540E-05) number of electron 325.9999842 magnetization augmentation part 9.1918784 magnetization Broyden mixing: rms(total) = 0.74862E-03 rms(broyden)= 0.74797E-03 rms(prec ) = 0.80390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 7.0579 3.1052 2.7448 2.3770 1.3283 1.3283 1.4399 1.0448 1.0448 0.7933 0.7933 0.8528 0.8528 0.4332 0.6347 0.6347 0.8706 0.8706 0.7010 0.7010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.50995196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85483682 PAW double counting = 34633.25952900 -33963.64663136 entropy T*S EENTRO = -0.03462399 eigenvalues EBANDS = -2588.93986899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37673169 eV energy without entropy = -445.34210770 energy(sigma->0) = -445.36519036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1715913E-04 (-0.3660153E-06) number of electron 325.9999842 magnetization augmentation part 9.1917185 magnetization Broyden mixing: rms(total) = 0.52608E-03 rms(broyden)= 0.52317E-03 rms(prec ) = 0.55212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 7.1285 2.9642 2.9642 2.4260 1.7685 1.2830 1.2830 1.0638 1.0638 0.7941 0.7941 1.0512 0.8961 0.8961 0.4332 0.6346 0.6346 0.7568 0.7568 0.6764 0.6764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.48256700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85561156 PAW double counting = 34633.31715886 -33963.70466356 entropy T*S EENTRO = -0.03450080 eigenvalues EBANDS = -2588.96776671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37674885 eV energy without entropy = -445.34224806 energy(sigma->0) = -445.36524859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.9491370E-05 (-0.1909883E-06) number of electron 325.9999842 magnetization augmentation part 9.1917185 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23578.75810458 -Hartree energ DENC = -38277.47925683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85698999 PAW double counting = 34634.12359734 -33964.51158900 entropy T*S EENTRO = -0.03449354 eigenvalues EBANDS = -2588.97198510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37675834 eV energy without entropy = -445.34226481 energy(sigma->0) = -445.36526050 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.7158 2 -89.7377 3 -89.7125 4 -89.7085 5 -89.8688 6 -89.8509 7 -89.5663 8 -90.0580 9 -89.5747 10 -90.0510 11 -90.6132 12 -89.6806 13 -89.7199 14 -89.6985 15 -89.7892 16 -89.8088 17 -89.8131 18 -89.6963 19 -90.0470 20 -89.7280 21 -90.0598 22 -89.7098 23 -89.7649 24 -89.7163 25 -89.7113 26 -89.9191 27 -89.8370 28 -89.5417 29 -90.0655 30 -89.5690 31 -90.0509 32 -89.6933 33 -89.7208 34 -89.6899 35 -89.7696 36 -89.7668 37 -89.9716 38 -89.7242 39 -90.0448 40 -89.7340 41 -90.0565 42 -90.6304 43 -76.4065 44 -76.6205 45 -76.8494 46 -76.8461 47 -76.5706 48 -76.3663 49 -76.8452 50 -76.8508 51 -76.4381 52 -76.6268 53 -76.8382 54 -76.8448 55 -76.6240 56 -76.6230 57 -76.8476 58 -76.8417 59 -39.8227 60 -40.1521 61 -40.1815 62 -39.7779 63 -40.1634 64 -40.1818 65 -40.1569 66 -40.2514 67 -39.7799 68 -40.1630 69 -40.1799 70 -39.8039 71 -40.1805 72 -40.1500 73 -38.1645 74 -69.3302 75 -80.8597 76 -80.1218 77 -80.7054 78 -80.4267 79 -78.1717 80 -80.3933 E-fermi : -0.7410 XC(G=0): -5.5291 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2294 2.00000 2 -24.8086 2.00000 3 -24.7079 2.00000 4 -24.1834 2.00000 5 -23.7712 2.00000 6 -22.4975 2.00000 7 -21.5835 2.00000 8 -21.5399 2.00000 9 -21.4303 2.00000 10 -21.0535 2.00000 11 -21.0519 2.00000 12 -21.0509 2.00000 13 -21.0471 2.00000 14 -20.8539 2.00000 15 -20.8283 2.00000 16 -20.7306 2.00000 17 -20.6499 2.00000 18 -20.6144 2.00000 19 -20.5982 2.00000 20 -20.5541 2.00000 21 -20.4174 2.00000 22 -20.2738 2.00000 23 -15.6888 2.00000 24 -12.2220 2.00000 25 -11.5481 2.00000 26 -11.2284 2.00000 27 -11.1472 2.00000 28 -10.8346 2.00000 29 -10.7950 2.00000 30 -10.5967 2.00000 31 -10.5020 2.00000 32 -10.2923 2.00000 33 -10.2795 2.00000 34 -10.1771 2.00000 35 -10.1683 2.00000 36 -10.0847 2.00000 37 -10.0568 2.00000 38 -9.9524 2.00000 39 -9.9118 2.00000 40 -9.8989 2.00000 41 -9.6046 2.00000 42 -9.5358 2.00000 43 -9.4976 2.00000 44 -9.4811 2.00000 45 -9.3566 2.00000 46 -9.2161 2.00000 47 -9.1975 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-0.018894 2.68260 9.73220 10.18412 -0.011298 -0.010977 -0.003652 4.58996 7.80791 7.51622 -0.003043 0.000103 0.003561 4.59458 9.78340 8.80464 0.008186 0.006652 -0.012987 2.68111 13.58841 10.31701 0.054544 -0.013986 0.053356 4.58378 13.66370 8.93480 0.027898 0.079511 -0.056382 2.68256 11.78218 6.09312 -0.007346 -0.019973 -0.003729 2.64810 5.79741 10.21644 -0.001150 -0.000860 0.003182 4.60022 11.76599 7.49508 -0.003873 -0.004932 0.038240 4.56254 5.81503 8.82960 0.000517 0.004303 -0.003895 4.58150 16.70817 8.07243 -0.108490 0.026361 0.010769 2.81083 15.08724 5.58723 -0.004270 0.355184 -0.011997 0.85530 14.93389 2.27932 -0.012184 0.006651 -0.003245 2.56365 4.51236 5.85967 0.001695 0.018239 0.007678 0.64526 4.48744 2.34116 0.003201 0.002800 -0.002655 2.79290 14.91253 0.50748 0.006683 -0.001103 0.044598 1.05202 15.25942 8.36996 -0.054317 -0.071000 -0.152827 2.56200 4.49127 0.44441 0.001901 -0.002188 0.005114 0.64761 4.54059 7.74021 0.002796 0.003704 -0.002190 6.60975 14.99626 5.78338 0.053989 -0.051114 0.007886 4.71152 14.96593 2.30007 0.013055 -0.005092 -0.018935 6.39310 4.51550 5.86299 0.003106 -0.002455 0.003873 4.47931 4.49716 2.33991 0.003063 -0.002909 -0.003302 6.59931 14.93693 0.47995 -0.017841 0.023018 0.018466 4.58044 15.07639 8.07593 -0.012138 0.067983 0.024205 6.39441 4.49168 0.44287 0.001370 -0.003618 0.003773 4.47860 4.52617 7.74378 0.003239 -0.004666 -0.003218 0.09030 15.02810 1.62642 -0.018901 0.001875 -0.007314 7.15292 4.43536 6.51624 -0.000093 -0.003172 -0.001037 1.40335 4.39988 1.68839 0.000112 -0.001618 0.001959 2.02038 15.04127 1.14491 -0.004326 0.014346 0.003880 0.48628 15.74898 7.74066 0.028115 0.004091 0.046209 7.15246 4.40302 1.09556 0.000004 -0.002982 -0.001607 1.40970 4.44874 7.09101 -0.000592 0.002548 0.003105 7.21748 15.75341 5.64287 -0.038451 0.068681 -0.068528 3.93694 15.04985 1.65406 0.004260 0.015297 -0.004510 3.32297 4.42554 6.51228 0.001003 0.005798 -0.002417 5.23749 4.40881 1.68734 -0.000627 -0.003720 0.000221 5.83851 15.05084 1.13605 -0.006209 0.007261 0.000858 3.32029 4.40504 1.09711 0.000180 -0.003421 -0.000636 5.23937 4.44061 7.09210 0.002167 -0.004423 0.000748 3.33531 19.07353 7.12608 -0.014579 0.013275 0.036357 3.43266 17.42413 7.00204 -0.304450 -0.165104 0.337108 6.07063 17.19651 7.77414 -0.055713 -0.016999 -0.032933 2.27141 17.21232 4.10894 -0.093423 0.000213 -0.033819 4.19568 17.22888 9.52700 0.013517 -0.039266 0.127357 1.05748 16.90168 6.16635 0.056960 -0.138333 -0.103410 3.31476 20.04007 7.17866 -0.028444 0.204357 0.023516 4.32048 17.45070 5.31848 0.026976 -0.565241 -0.490170 ----------------------------------------------------------------------------------- total drift: 0.041394 0.019091 0.060536 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3767583446 eV energy without entropy= -445.3422648090 energy(sigma->0) = -445.36526050 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.925 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.705 0.922 0.162 1.789 6 0.710 0.926 0.153 1.788 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.148 1.771 11 0.597 0.893 0.462 1.952 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.724 0.917 0.059 1.700 16 0.712 0.926 0.152 1.790 17 0.706 0.923 0.169 1.798 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.692 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.707 23 0.724 0.922 0.060 1.706 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.717 26 0.704 0.920 0.171 1.796 27 0.711 0.925 0.153 1.788 28 0.726 0.943 0.060 1.729 29 0.706 0.914 0.148 1.768 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.924 0.057 1.705 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.706 36 0.711 0.933 0.153 1.797 37 0.705 0.916 0.165 1.785 38 0.725 0.918 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.056 1.699 41 0.706 0.915 0.149 1.770 42 0.627 0.953 0.486 2.066 43 1.237 2.965 0.005 4.207 44 1.247 2.936 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.942 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.236 2.971 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.007 0.001 0.143 74 1.033 2.007 0.008 3.047 75 1.474 3.750 0.006 5.229 76 1.474 3.751 0.006 5.231 77 1.475 3.748 0.006 5.229 78 1.471 3.751 0.004 5.226 79 1.471 3.748 0.007 5.226 80 1.492 3.648 0.004 5.143 -------------------------------------------------- tot 61.83 110.31 5.00 177.13 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 758.893 User time (sec): 757.214 System time (sec): 1.680 Elapsed time (sec): 758.977 Maximum memory used (kb): 1590444. Average memory used (kb): N/A Minor page faults: 166473 Major page faults: 0 Voluntary context switches: 8035